[1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid

C60H93Cl3N17O24P3S — CID 159696638

About [1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid

[1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid (PubChem CID 159696638) has the molecular formula C60H93Cl3N17O24P3S and a molecular weight of 1667.85 g/mol. Its IUPAC name is [1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid
• PubChem CID: 159696638
• Molecular Formula: C60H93Cl3N17O24P3S
• Molecular Weight: 1667.85 g/mol
• Exact Mass: 1665.46
• IUPAC Name: [1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid
• SMILES: CC(=O)N(C)CC(C)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CCC[C@H](OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CN(CC(C)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O)S(C)(=O)=O
• InChI: InChI=1S/C21H32ClN6O8P.C20H32ClN6O9PS.C19H29ClN5O7P/c1-11(29)27(3)10-21(2,37(32,33)34)35-9-14-15(30)16(31)19(36-14)28-18-13(8-23-28)17(25-20(22)26-18)24-12-6-4-5-7-12;1-20(37(30,31)32,10-26(2)38(3,33)34)35-9-13-14(28)15(29)18(36-13)27-17-12(8-22-27)16(24-19(21)25-17)23-11-6-4-5-7-11;1-2-5-13(33(28,29)30)31-9-12-14(26)15(27)18(32-12)25-17-11(8-21-25)16(23-19(20)24-17)22-10-6-3-4-7-10/h8,12,14-16,19,30-31H,4-7,9-10H2,1-3H3,(H,24,25,26)(H2,32,33,34);8,11,13-15,18,28-29H,4-7,9-10H2,1-3H3,(H,23,24,25)(H2,30,31,32);8,10,12-15,18,26-27H,2-7,9H2,1H3,(H,22,23,24)(H2,28,29,30)/t14-,15-,16-,19-,21?;13-,14-,15-,18-,20?;12-,13-,14-,15-,18-/m111/s1
• InChIKey: MXCABXLHGNCQMK-OGNCCYSMSA-N
• XLogP: 2.87
• TPSA: 573.93 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.85
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid?

The IUPAC name of [1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid (CID 159696638) is [1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid.

What is the SMILES notation for [1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid?

The canonical SMILES for [1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid is CC(=O)N(C)CC(C)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CCC[C@H](OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CN(CC(C)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O)S(C)(=O)=O.

What is the InChIKey of [1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid?

The InChIKey is MXCABXLHGNCQMK-OGNCCYSMSA-N. The full InChI is InChI=1S/C21H32ClN6O8P.C20H32ClN6O9PS.C19H29ClN5O7P/c1-11(29)27(3)10-21(2,37(32,33)34)35-9-14-15(30)16(31)19(36-14)28-18-13(8-23-28)17(25-20(22)26-18)24-12-6-4-5-7-12;1-20(37(30,31)32,10-26(2)38(3,33)34)35-9-13-14(28)15(29)18(36-13)27-17-12(8-22-27)16(24-19(21)25-17)23-11-6-4-5-7-11;1-2-5-13(33(28,29)30)31-9-12-14(26)15(27)18(32-12)25-17-11(8-21-25)16(23-19(20)24-17)22-10-6-3-4-7-10/h8,12,14-16,19,30-31H,4-7,9-10H2,1-3H3,(H,24,25,26)(H2,32,33,34);8,11,13-15,18,28-29H,4-7,9-10H2,1-3H3,(H,23,24,25)(H2,30,31,32);8,10,12-15,18,26-27H,2-7,9H2,1H3,(H,22,23,24)(H2,28,29,30)/t14-,15-,16-,19-,21?;13-,14-,15-,18-,20?;12-,13-,14-,15-,18-/m111/s1.

What are the key properties of [1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid?

[1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid has a molecular weight of 1667.85 g/mol, XLogP of 2.87, 28 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[acetyl(methyl)amino]-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]butyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid is sourced from PubChem (CID 159696638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).